3-benzyl-6-chloro-9-[2-(3,4-dimethoxyphenyl)ethyl]-4-methyl-2H,8H,9H,10H-chromeno[8,7-e][1,3]oxazin-2-one

• ChemBase ID: 204467
• Molecular Formular: C29H28ClNO5
• Molecular Mass: 505.98932
• Monoisotopic Mass: 505.16560068
• SMILES: c12c3c(c(c(c(=O)o3)Cc3ccccc3)C)cc(c1OCN(C2)CCc1cc(c(cc1)OC)OC)Cl
• Canonical SMILES: COc1cc(CCN2COc3c(C2)c2oc(=O)c(c(c2cc3Cl)C)Cc2ccccc2)ccc1OC
• InChI: InChI=1S/C29H28ClNO5/c1-18-21-15-24(30)28-23(27(21)36-29(32)22(18)13-19-7-5-4-6-8-19)16-31(17-35-28)12-11-20-9-10-25(33-2)26(14-20)34-3/h4-10,14-15H,11-13,16-17H2,1-3H3
• InChIKey: PVTJHQNUJLQOCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-6-chloro-9-[2-(3,4-dimethoxyphenyl)ethyl]-4-methyl-2H,8H,9H,10H-chromeno[8,7-e][1,3]oxazin-2-one
• IUPAC Traditional name: 3-benzyl-6-chloro-9-[2-(3,4-dimethoxyphenyl)ethyl]-4-methyl-8H,10H-chromeno[8,7-e][1,3]oxazin-2-one

Database IDs

• PubChem SID: 164260377
• PubChem CID: 1768816

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 6.0325756
• LogD (pH = 7.4): 6.0801735
• Log P: 6.0808153
• Molar Refractivity: 139.8289 cm^3
• Polarizability: 54.245308 Å^3
• Polar Surface Area: 57.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds